N-(1-bromobutan-2-yl)thiolane-3-carboxamide

C9H16BrNOS — CID 114307638

IUPACN-(1-bromobutan-2-yl)thiolane-3-carboxamide
SMILESCCC(CBr)NC(=O)C1CCSC1
InChIInChI=1S/C9H16BrNOS/c1-2-8(5-10)11-9(12)7-3-4-13-6-7/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyYEGDERSIWGRWFR-UHFFFAOYSA-N
MW266.20 g/mol
LogP2.03
Rot. Bonds4

About N-(1-bromobutan-2-yl)thiolane-3-carboxamide

N-(1-bromobutan-2-yl)thiolane-3-carboxamide (PubChem CID 114307638) has the molecular formula C9H16BrNOS and a molecular weight of 266.20 g/mol. Its IUPAC name is N-(1-bromobutan-2-yl)thiolane-3-carboxamide.

Molecular Properties

Compound NameN-(1-bromobutan-2-yl)thiolane-3-carboxamide
PubChem CID114307638
Molecular FormulaC9H16BrNOS
Molecular Weight266.20 g/mol
Exact Mass265.01
IUPAC NameN-(1-bromobutan-2-yl)thiolane-3-carboxamide
SMILESCCC(CBr)NC(=O)C1CCSC1
InChIInChI=1S/C9H16BrNOS/c1-2-8(5-10)11-9(12)7-3-4-13-6-7/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyYEGDERSIWGRWFR-UHFFFAOYSA-N
XLogP2.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(1-bromo-3-methylbutan-2-yl)thiolane-3-carboxamide
CID 114316118
N-(4-hydroxybutan-2-yl)thiolane-3-carboxamide
CID 115283671
N-(1-bromobutan-2-yl)-2-methylcyclopropane-1-carboxamide
CID 114307790
N-(1-bromobutan-2-yl)-2,3-dihydro-1H-indene-2-carboxamide
CID 106894254
N-(1-hydroxy-4-methylpentan-3-yl)thiolane-3-carboxamide
CID 103782283
N-(2-methylpropyl)thiolane-3-carboxamide
CID 64592330
N-(2-amino-2-ethylbutyl)thiolane-3-carboxamide
CID 115305764
N-(1-chloro-4,4-dimethylpentan-3-yl)thiolane-3-carboxamide
CID 106355862
(2S,3S)-3-methyl-2-(thiane-4-carbonylamino)pentanoic acid
CID 110837216
N-[(2S)-1-hydroxybutan-2-yl]cyclohexanecarboxamide
CID 854995
N-(2-oxopropyl)thiolane-3-carboxamide
CID 64997229
N-(4-bromo-2,2-dimethylbutyl)thiolane-3-carboxamide
CID 106143446

Frequently Asked Questions

What is the IUPAC name of N-(1-bromobutan-2-yl)thiolane-3-carboxamide?
The IUPAC name of N-(1-bromobutan-2-yl)thiolane-3-carboxamide (CID 114307638) is N-(1-bromobutan-2-yl)thiolane-3-carboxamide.
What is the SMILES notation for N-(1-bromobutan-2-yl)thiolane-3-carboxamide?
The canonical SMILES for N-(1-bromobutan-2-yl)thiolane-3-carboxamide is CCC(CBr)NC(=O)C1CCSC1.
What is the InChIKey of N-(1-bromobutan-2-yl)thiolane-3-carboxamide?
The InChIKey is YEGDERSIWGRWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNOS/c1-2-8(5-10)11-9(12)7-3-4-13-6-7/h7-8H,2-6H2,1H3,(H,11,12).
What are the key properties of N-(1-bromobutan-2-yl)thiolane-3-carboxamide?
N-(1-bromobutan-2-yl)thiolane-3-carboxamide has a molecular weight of 266.20 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromobutan-2-yl)thiolane-3-carboxamide is sourced from PubChem (CID 114307638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).